1,4-diaminocyclohexa-2,4-dien-1-ol;sulfuric acid

C6H12N2O5S — CID 175492815

IUPAC1,4-diaminocyclohexa-2,4-dien-1-ol;sulfuric acid
SMILESNC1=CCC(N)(O)C=C1.O=S(=O)(O)O
InChIInChI=1S/C6H10N2O.H2O4S/c7-5-1-3-6(8,9)4-2-5;1-5(2,3)4/h1-3,9H,4,7-8H2;(H2,1,2,3,4)
InChIKeyXPVNLHQXYPYLCZ-UHFFFAOYSA-N
MW224.24 g/mol
LogP-1.22
Rot. Bonds

About 1,4-diaminocyclohexa-2,4-dien-1-ol;sulfuric acid

1,4-diaminocyclohexa-2,4-dien-1-ol;sulfuric acid (PubChem CID 175492815) has the molecular formula C6H12N2O5S and a molecular weight of 224.24 g/mol. Its IUPAC name is 1,4-diaminocyclohexa-2,4-dien-1-ol;sulfuric acid.

Molecular Properties

Compound Name1,4-diaminocyclohexa-2,4-dien-1-ol;sulfuric acid
PubChem CID175492815
Molecular FormulaC6H12N2O5S
Molecular Weight224.24 g/mol
Exact Mass224.05
IUPAC Name1,4-diaminocyclohexa-2,4-dien-1-ol;sulfuric acid
SMILESNC1=CCC(N)(O)C=C1.O=S(=O)(O)O
InChIInChI=1S/C6H10N2O.H2O4S/c7-5-1-3-6(8,9)4-2-5;1-5(2,3)4/h1-3,9H,4,7-8H2;(H2,1,2,3,4)
InChIKeyXPVNLHQXYPYLCZ-UHFFFAOYSA-N
XLogP-1.22
TPSA146.87 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 5-1.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,4-diaminocyclohexa-2,4-dien-1-ol;sulfuric acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-Diaminophenol
CID 17775528
4-Amino-1-hydroxycyclohexa-2,4-diene-1-sulfonic acid
CID 88451593
4-Aminocyclohexa-2,4-diene-1,1-diol
CID 141497262
5-Hydroxy-5-(sulfamoylamino)cyclohexa-1,3-diene
CID 142804989
1,3-Diaminocyclohexa-2,4-dien-1-ol
CID 151809277
N-[4-hydroxy-4-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]methanesulfonamide
CID 174736213
[(1R)-1-hydroxy-4-(methylamino)cyclohexa-2,4-dien-1-yl] hydrogen sulfate
CID 98117772
[(1S)-1-hydroxy-4-(methylamino)cyclohexa-2,4-dien-1-yl] hydrogen sulfate
CID 98117773
[(1S)-4-amino-1-hydroxycyclohexa-2,4-dien-1-yl] hydrogen sulfate
CID 124638385
[(1R)-4-amino-1-hydroxycyclohexa-2,4-dien-1-yl] hydrogen sulfate
CID 124638386
[(1S,6R)-3-amino-1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl] hydrogen sulfate
CID 124638493
[(1S,6S)-3-amino-1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl] hydrogen sulfate
CID 124638494

Frequently Asked Questions

What is the IUPAC name of 1,4-diaminocyclohexa-2,4-dien-1-ol;sulfuric acid?
The IUPAC name of 1,4-diaminocyclohexa-2,4-dien-1-ol;sulfuric acid (CID 175492815) is 1,4-diaminocyclohexa-2,4-dien-1-ol;sulfuric acid.
What is the SMILES notation for 1,4-diaminocyclohexa-2,4-dien-1-ol;sulfuric acid?
The canonical SMILES for 1,4-diaminocyclohexa-2,4-dien-1-ol;sulfuric acid is NC1=CCC(N)(O)C=C1.O=S(=O)(O)O.
What is the InChIKey of 1,4-diaminocyclohexa-2,4-dien-1-ol;sulfuric acid?
The InChIKey is XPVNLHQXYPYLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O.H2O4S/c7-5-1-3-6(8,9)4-2-5;1-5(2,3)4/h1-3,9H,4,7-8H2;(H2,1,2,3,4).
What are the key properties of 1,4-diaminocyclohexa-2,4-dien-1-ol;sulfuric acid?
1,4-diaminocyclohexa-2,4-dien-1-ol;sulfuric acid has a molecular weight of 224.24 g/mol, XLogP of -1.22, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diaminocyclohexa-2,4-dien-1-ol;sulfuric acid is sourced from PubChem (CID 175492815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).